(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile

C23H28F3N — CID 67589703

IUPAC(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESN#C/C(F)=C/C1CCC(CCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28F3N/c24-21(15-27)13-18-5-3-16(4-6-18)1-2-17-7-9-19(10-8-17)20-11-12-22(25)23(26)14-20/h11-14,16-19H,1-10H2/b21-13-
InChIKeyCYXSUMAJGQFTBG-BKUYFWCQSA-N
MW375.48 g/mol
LogP7.20
Rot. Bonds5

About (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile

(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile (PubChem CID 67589703) has the molecular formula C23H28F3N and a molecular weight of 375.48 g/mol. Its IUPAC name is (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
PubChem CID67589703
Molecular FormulaC23H28F3N
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile
SMILESN#C/C(F)=C/C1CCC(CCC2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28F3N/c24-21(15-27)13-18-5-3-16(4-6-18)1-2-17-7-9-19(10-8-17)20-11-12-22(25)23(26)14-20/h11-14,16-19H,1-10H2/b21-13-
InChIKeyCYXSUMAJGQFTBG-BKUYFWCQSA-N
XLogP7.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-fluoro-3-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethyl]cyclohexyl]prop-2-enenitrile
CID 67590520
(Z)-5-[4-[[4-(3,4-difluorophenyl)cyclohexyl]methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590331
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
4-[4-(2-cyclohexylethyl)cyclohexyl]-1,2-difluorobenzene;rhenium
CID 163819599
4-[4-[4-(2-cyano-2-fluoroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54128510
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile (CID 67589703) is (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile is N#C/C(F)=C/C1CCC(CCC2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
The InChIKey is CYXSUMAJGQFTBG-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H28F3N/c24-21(15-27)13-18-5-3-16(4-6-18)1-2-17-7-9-19(10-8-17)20-11-12-22(25)23(26)14-20/h11-14,16-19H,1-10H2/b21-13-.
What are the key properties of (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile?
(Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile has a molecular weight of 375.48 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]cyclohexyl]-2-fluoroprop-2-enenitrile is sourced from PubChem (CID 67589703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).